5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

C19H25FN4O4 — CID 121437934

IUPAC5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)C(CO)CC2(C)NC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C19H25FN4O4/c1-12-10-23(6-7-24(12)15-5-3-4-14(20)8-15)16(26)13(11-25)9-19(2)17(27)21-18(28)22-19/h3-5,8,12-13,25H,6-7,9-11H2,1-2H3,(H2,21,22,27,28)/t12-,13?,19?/m0/s1
InChIKeyWTYDJMWCAGNHDM-GLIABKTBSA-N
MW392.43 g/mol
LogP0.46
Rot. Bonds5

About 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione

5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (PubChem CID 121437934) has the molecular formula C19H25FN4O4 and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
PubChem CID121437934
Molecular FormulaC19H25FN4O4
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@H]1CN(C(=O)C(CO)CC2(C)NC(=O)NC2=O)CCN1c1cccc(F)c1
InChIInChI=1S/C19H25FN4O4/c1-12-10-23(6-7-24(12)15-5-3-4-14(20)8-15)16(26)13(11-25)9-19(2)17(27)21-18(28)22-19/h3-5,8,12-13,25H,6-7,9-11H2,1-2H3,(H2,21,22,27,28)/t12-,13?,19?/m0/s1
InChIKeyWTYDJMWCAGNHDM-GLIABKTBSA-N
XLogP0.46
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione (CID 121437934) is 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is C[C@H]1CN(C(=O)C(CO)CC2(C)NC(=O)NC2=O)CCN1c1cccc(F)c1.
What is the InChIKey of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is WTYDJMWCAGNHDM-GLIABKTBSA-N. The full InChI is InChI=1S/C19H25FN4O4/c1-12-10-23(6-7-24(12)15-5-3-4-14(20)8-15)16(26)13(11-25)9-19(2)17(27)21-18(28)22-19/h3-5,8,12-13,25H,6-7,9-11H2,1-2H3,(H2,21,22,27,28)/t12-,13?,19?/m0/s1.
What are the key properties of 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione?
5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 392.43 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3S)-4-(3-fluorophenyl)-3-methylpiperazin-1-yl]-2-(hydroxymethyl)-3-oxopropyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 121437934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).